Crystallography Open Database

Information card for entry 4119601

4119600 << 4119601 >> 4119602

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Coordinates	4119601.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H24 N2 O4 S
Calculated formula	C17 H24 N2 O4 S
SMILES	s1c(nc2c1cc(cc2)C)N.OC(=O)CCCCCCCC(=O)O
Title of publication	Probing Hydrogen Bond Energies by Mass Spectrometry
Authors of publication	Hai-Feng Su; Lan Xue; Yun-Hua Li; Shui-Chao Lin; Yi-Mei Wen; Rong-Bin Huang; Su-Yuan Xie; Lan-Sun Zheng
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	6122 - 6129
a	9.108 ± 0.0018 Å
b	10.201 ± 0.002 Å
c	11.29 ± 0.002 Å
α	100.34 ± 0.03°
β	105.73 ± 0.03°
γ	111.7 ± 0.03°
Cell volume	891.1 ± 0.5 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0509
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0878
Weighted residual factors for all reflections included in the refinement	0.1091
Goodness-of-fit parameter for all reflections included in the refinement	1.126
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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